Document all columns returned by `get_fx_groups()`

Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds

https://meredith-lab.github.io/volcalc/

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Document all columns returned by `get_fx_groups()` #90

Open Aariq opened 9 months ago

Aariq commented 9 months ago

I think it would be good to create a short vignette that just describes what each of the functional groups is. This would be paraphrased from Pankow & Asher. I think this is important because a couple of them have very particular definitions that you might not just guess from the column name.

Aariq commented 1 month ago

The vignette/article could also include drawings of SMARTS strings used. Drawings can be generated with SMARTS.plus API: https://smarts.plus/rest